PC-Compounds ::= { { id { id cid 44142737 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, element { o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 36, 36, 36, 37, 38, 39, 39, 39 }, aid2 { 20, 25, 26, 40, 18, 20, 21, 9, 24, 26, 25, 28, 69, 35, 40, 80, 10, 11, 41, 11, 42, 43, 44, 45, 13, 14, 20, 46, 16, 47, 48, 17, 49, 50, 18, 22, 25, 51, 19, 52, 53, 19, 54, 55, 56, 57, 58, 59, 23, 60, 61, 23, 62, 63, 64, 65, 66, 67, 68, 27, 29, 30, 33, 34, 31, 70, 32, 71, 35, 72, 35, 73, 37, 74, 38, 75, 37, 38, 39, 76, 77, 40, 78, 79 }, order { double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 18, top 22, bottom 25, below 51, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 89282, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 89282, 10, -4 }, { 123923, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 34649, 10, -4 }, { 39486, 10, -4 }, { 34737, 10, -4 }, { 22584, 10, -4 }, { 17834, 10, -4 }, { 106603, 10, -4 }, { 100497, 10, -4 }, { 104482, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 89282, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 130029, 10, -4 }, { 126044, 10, -4 }, { 83176, 10, -4 }, { 87162, 10, -4 }, { 126044, 10, -4 }, { 130029, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 112708, 10, -4 }, { 108723, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 31951, 10, -4 } }, y { { -6433, 10, -3 }, { -3433, 10, -3 }, { 6067, 10, -3 }, { 1567, 10, -3 }, { -4933, 10, -3 }, { 6067, 10, -3 }, { -1933, 10, -3 }, { 1567, 10, -3 }, { 7067, 10, -3 }, { 7933, 10, -3 }, { 7933, 10, -3 }, { -6433, 10, -3 }, { -7433, 10, -3 }, { -5933, 10, -3 }, { -3433, 10, -3 }, { -7933, 10, -3 }, { -6433, 10, -3 }, { -4433, 10, -3 }, { -7433, 10, -3 }, { -5933, 10, -3 }, { -4433, 10, -3 }, { -2933, 10, -3 }, { -3433, 10, -3 }, { 5567, 10, -3 }, { -2933, 10, -3 }, { 5567, 10, -3 }, { 4567, 10, -3 }, { -1433, 10, -3 }, { 4067, 10, -3 }, { 4067, 10, -3 }, { 3067, 10, -3 }, { 3067, 10, -3 }, { -1933, 10, -3 }, { -433, 10, -3 }, { 2567, 10, -3 }, { -433, 10, -3 }, { -1433, 10, -3 }, { 67, 10, -3 }, { 67, 10, -3 }, { 1067, 10, -3 }, { 69065, 10, -4 }, { 7721, 10, -3 }, { 85436, 10, -4 }, { 85436, 10, -4 }, { 7721, 10, -3 }, { -5813, 10, -3 }, { -73254, 10, -4 }, { -80156, 10, -4 }, { -54581, 10, -4 }, { -54581, 10, -4 }, { -2813, 10, -3 }, { -8408, 10, -3 }, { -8408, 10, -3 }, { -65407, 10, -4 }, { -58504, 10, -4 }, { -43254, 10, -4 }, { -50156, 10, -4 }, { -80156, 10, -4 }, { -73254, 10, -4 }, { -50156, 10, -4 }, { -43254, 10, -4 }, { -24581, 10, -4 }, { -24581, 10, -4 }, { -35407, 10, -4 }, { -28504, 10, -4 }, { 61039, 10, -4 }, { 5257, 10, -3 }, { 503, 10, -2 }, { -1623, 10, -3 }, { 4377, 10, -3 }, { 4377, 10, -3 }, { 2757, 10, -3 }, { 2757, 10, -3 }, { -2553, 10, -3 }, { -123, 10, -3 }, { -1743, 10, -3 }, { 687, 10, -3 }, { 1746, 10, -4 }, { -5156, 10, -4 }, { 1257, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 27, 27, 28, 28, 29, 30, 31, 32, 33, 34, 36, 36 }, aid2 { 25, 29, 30, 33, 34, 31, 32, 35, 35, 37, 38, 37, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 899, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07FB8000000000000000000000018000000000000003C60 C1000000000000014000001E00100000000D28C1980432C083C000008802255250008200002502 000888010864C808203AC0D591842108609600C8C9871889809E08000000000000001000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(cyclohexanecarbonyl)-N-[4-[2-[4-[cyclopropyl(methyl)car bamoyl]anilino]-2-oxo-ethyl]phenyl]piperidine-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[cyclohexyl(oxo)methyl]-N-[4-[2-[4-[[cyclopropyl(methyl) amino]-oxomethyl]anilino]-2-oxoethyl]phenyl]-3-piperidinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(cyclohexanecarbonyl)-N-[4-[2-[4-[cyclopropyl(met hyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(cyclohexanecarbonyl)-N-[4-[2-[4-[cyclopropyl(methyl)car bamoyl]anilino]-2-oxoethyl]phenyl]piperidine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-cyclohexylcarbonyl-N-[4-[2-[[4-[cyclopropyl(methyl)carba moyl]phenyl]amino]-2-oxidanylidene-ethyl]phenyl]piperidine-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(cyclohexanecarbonyl)-N-[4-[2-[4-[cyclopropyl(methyl)car bamoyl]anilino]-2-keto-ethyl]phenyl]nipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C32H40N4O4/c1-35(28-17-18-28)31(39)24-11-15-26(16 -12-24)33-29(37)20-22-9-13-27(14-10-22)34-30(38)25-8-5-19-36(21-25)32(40)23-6- 3-2-4-7-23/h9-16,23,25,28H,2-8,17-21H2,1H3,(H,33,37)(H,34,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CFWOVITXGXGGIL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "544.30495577" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H40N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "544.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C1CC1)C(=O)C2=CC=C(C=C2)NC(=O)CC3=CC=C(C=C3)NC(=O)C4CCC N(C4)C(=O)C5CCCCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C1CC1)C(=O)C2=CC=C(C=C2)NC(=O)CC3=CC=C(C=C3)NC(=O)C4CCC N(C4)C(=O)C5CCCCC5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 988, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "544.30495577" } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }